NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385415 |
1l1i   |
5323 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l1i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.108
_Stereo_assign_list.Total_e_high_states 19.971
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 8 CYS QB 28 no 100.0 100.0 1.199 1.200 0.000 2 2 no 0.030 0 0
1 10 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 CYS QB 53 no 70.0 100.0 0.524 0.524 0.000 1 1 no 0.006 0 0
1 13 GLY QA 44 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.043 0 0
1 15 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 CYS QB 52 no 25.0 99.9 0.093 0.093 0.000 1 1 no 0.032 0 0
1 19 GLY QA 51 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.040 0 0
1 20 ASN QB 15 no 25.0 99.1 0.034 0.034 0.000 3 2 no 0.040 0 0
1 20 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 CYS QB 42 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.090 0 0
1 22 PRO QB 49 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.054 0 0
1 22 PRO QD 13 no 100.0 100.0 1.030 1.030 0.000 3 1 no 0.030 0 0
1 23 ASN QB 7 no 35.0 100.0 0.024 0.024 0.000 4 3 no 0.000 0 0
1 23 ASN QD 4 no 100.0 99.9 2.152 2.155 0.002 5 4 no 0.119 0 0
1 25 VAL QG 48 no 5.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 27 CYS QB 16 no 50.0 99.9 1.928 1.929 0.001 3 3 no 0.072 0 0
1 29 ASN QB 47 no 40.0 99.2 0.125 0.126 0.001 1 1 no 0.092 0 0
1 30 SER QB 8 no 15.0 99.3 0.193 0.194 0.001 4 4 no 0.072 0 0
1 31 GLN QB 25 no 80.0 99.9 0.629 0.630 0.000 2 1 no 0.040 0 0
1 32 HIS QB 24 no 85.0 100.0 0.355 0.355 0.000 2 1 no 0.024 0 0
1 33 CYS QB 41 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.057 0 0
1 35 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 CYS QB 26 no 75.0 99.9 0.235 0.235 0.000 2 2 no 0.044 0 0
1 41 GLY QA 14 no 65.0 98.6 1.160 1.176 0.016 3 2 no 0.156 0 0
1 42 SER QB 12 no 85.0 99.9 0.946 0.947 0.001 3 1 no 0.058 0 0
1 44 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 CYS QB 11 no 95.0 99.6 1.607 1.613 0.006 3 1 no 0.129 0 0
1 46 ASN QB 10 no 85.0 100.0 2.381 2.381 0.000 3 0 no 0.053 0 0
1 51 CYS QB 38 no 95.0 99.8 1.246 1.248 0.002 1 0 no 0.124 0 0
1 53 ASN QB 23 no 15.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 54 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 LYS QG 9 no 65.0 100.0 0.126 0.126 0.000 3 0 no 0.001 0 0
1 56 ASP QB 36 no 100.0 100.0 0.713 0.713 0.000 1 0 no 0.000 0 0
1 57 CYS QB 35 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.127 0 0
1 58 PHE QB 2 no 0.0 0.0 0.000 0.062 0.062 6 0 no 0.183 0 0
1 59 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 CYS QB 22 no 20.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 66 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 ASN QB 1 no 5.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 69 CYS QB 3 no 100.0 100.0 2.396 2.396 0.000 6 1 no 0.039 0 0
1 70 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 TYR QD 32 no 40.0 97.6 0.455 0.466 0.011 1 0 no 0.362 0 0
1 71 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 CYS QB 19 no 85.0 99.5 0.298 0.300 0.001 2 0 no 0.115 0 0
1 77 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 30 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 80 GLY QA 5 no 100.0 97.9 0.002 0.002 0.000 4 0 no 0.129 0 0
1 82 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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